BaMn2O8
BaMn2O8 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
About BaMn2O8
BaMn2O8 is a complex oxide material characterized by its semiconducting electronic nature. As a member of the oxide oxygen-evolution catalyst family, it represents a specialized structural arrangement of barium, manganese, and oxygen atoms that is of significant interest for electrochemical research.
Although it is classified as a metastable phase, the material has been documented across multiple structural databases, highlighting its relevance in solid-state chemistry. Its unique composition makes it a subject of study for potential applications in catalytic processes where efficient oxygen production is required.
Key Properties
Cross-validated computational properties for BaMn2O8, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaMn2O8. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaMn2O8, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 1.71 | 0.0000 | -1.796 | — |
| Fddd (No. 70) | orthorhombic | 1.77 | 0.0132 | -1.782 | — |
| — | — | 0.26 | 0.0279 | -1.531 | — |
| Fddd (No. 70) | orthorhombic | 1.87 | 0.0762 | -6.994 | 3.61 |
| Fddd (No. 70) | orthorhombic | 1.74 | 0.0843 | -1.711 | — |
| Fddd (No. 70) | orthorhombic | 2.02 | 0.1122 | -6.958 | 2.85 |
| Fddd (No. 70) | orthorhombic | 1.91 | 0.1140 | -6.957 | 3.12 |
| — | — | 1.90 | 0.1422 | -1.417 | — |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.3288 | -6.742 | 3.77 |
| Fddd (No. 70) | orthorhombic | — | — | — | 3.32 |
| Fddd (No. 70) | orthorhombic | — | — | — | 3.12 |
| Fddd (No. 70) | orthorhombic | — | — | — | 3.87 |
Applications
Where BaMn2O8 is used.
Frequently Asked Questions
Common questions about BaMn2O8, answered from cross-validated data.
What is BaMn2O8?
BaMn2O8 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
What is BaMn2O8 used for?
What is the band gap of BaMn2O8?
Is BaMn2O8 a metal, semiconductor, or insulator?
Is BaMn2O8 thermodynamically stable?
What is the crystal structure of BaMn2O8?
How many polymorphs of BaMn2O8 are known?
What elements does BaMn2O8 contain?
Where does the data for BaMn2O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide oxygen-evolution catalysts, BaMn2O8 occupies a distinct niche compared to more common battery-related oxides like LiMn2O4 or LiCoO2. While materials such as LaMnO3 or NiO are frequently utilized for their robust catalytic activity, BaMn2O8 offers a different structural framework that provides researchers with an alternative pathway for exploring manganese-based catalytic mechanisms.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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